ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

C20H22N4O4S — CID 55541231

IUPACethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C20H22N4O4S/c1-2-27-19(26)18(14-7-4-3-5-8-14)29-20-23-22-17(11-10-16(21)25)24(20)13-15-9-6-12-28-15/h3-9,12,18H,2,10-11,13H2,1H3,(H2,21,25)
InChIKeyOUSKQIQQAXNHHP-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.73
Rot. Bonds10

About ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (PubChem CID 55541231) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
PubChem CID55541231
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccccc1
InChIInChI=1S/C20H22N4O4S/c1-2-27-19(26)18(14-7-4-3-5-8-14)29-20-23-22-17(11-10-16(21)25)24(20)13-15-9-6-12-28-15/h3-9,12,18H,2,10-11,13H2,1H3,(H2,21,25)
InChIKeyOUSKQIQQAXNHHP-UHFFFAOYSA-N
XLogP2.73
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 42936208
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
3-[4-(furan-2-ylmethyl)-5-[(2S)-1-quinolin-2-ylpropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 95788549
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690922
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
3-[5-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 42941068
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (CID 55541231) is ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccccc1.
What is the InChIKey of ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The InChIKey is OUSKQIQQAXNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-2-27-19(26)18(14-7-4-3-5-8-14)29-20-23-22-17(11-10-16(21)25)24(20)13-15-9-6-12-28-15/h3-9,12,18H,2,10-11,13H2,1H3,(H2,21,25).
What are the key properties of ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate has a molecular weight of 414.49 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 55541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).